2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide

C9H12ClN3O — CID 146094603

IUPAC2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide
SMILESO=C(CCl)NC1CCCc2[nH]cnc21
InChIInChI=1S/C9H12ClN3O/c10-4-8(14)13-7-3-1-2-6-9(7)12-5-11-6/h5,7H,1-4H2,(H,11,12)(H,13,14)
InChIKeyBNDTZFXRAPDSAC-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.14
Rot. Bonds2

About 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide

2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide (PubChem CID 146094603) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide
PubChem CID146094603
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide
SMILESO=C(CCl)NC1CCCc2[nH]cnc21
InChIInChI=1S/C9H12ClN3O/c10-4-8(14)13-7-3-1-2-6-9(7)12-5-11-6/h5,7H,1-4H2,(H,11,12)(H,13,14)
InChIKeyBNDTZFXRAPDSAC-UHFFFAOYSA-N
XLogP1.14
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide (CID 146094603) is 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide is O=C(CCl)NC1CCCc2[nH]cnc21.
What is the InChIKey of 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide?
The InChIKey is BNDTZFXRAPDSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-4-8(14)13-7-3-1-2-6-9(7)12-5-11-6/h5,7H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide?
2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide has a molecular weight of 213.67 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,5,6,7-tetrahydro-1H-benzimidazol-4-yl)acetamide is sourced from PubChem (CID 146094603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).